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18196344053580825335 14251757 5 18335137656406786203 14363568 33 17183362044937703051 14394314 77 18339368565046054499 14659021 117 18341323461864259065 14790565 3 18050572837531781465 15064986 266 18341624667646648217 15082195 135 18041856124828251220 15400415 2 18122911927947884016 15439362 3 17255685192994339305 15463212 79 17967246473074304603 15927050 60 17909551654329287465 16114785 44 18271254803210923697 20511986 3 17386270044090885538 21796203 349 17541135337587400563 22956985 138 17475230679406619857 23559900 14 18340198712787528136 255183 313 18198088944353975793 27425 322 18053386500472059557 283562 15 18339638941827265265 3380486 145 18193294098219085603 4073 2 18411986832651560080 463206 1 17975987771130999683 5283173 99 18261671562667583762 550186 72 18194689400155979484 563151 97 18121210992392514885 9862886 166 18411699932730624226 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 642.24 14.45 6.95 1.25 29.04 2.64 -0.1 1.56 -2.64 -13.83 0.8 -1.27 0.4 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1365.671 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 361.3 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 112 57 154 23 145 116 186 113 183 60 122 69 130 125 79 182 188 29 166 127 173 22 126 135 161 84 162 76 35 100 85 54 121 104 120 185 165 58 38 78 110 179 134 6 142 95 151 140 56 80 98 136 39 108 128 62 63 89 94 133 178 168 81 159 15 55 184 172 191 149 171 41 115 40 32 123 45 181 114 99 176 74 143 67 24 174 97 13 163 71 111 26 109 50 93 101 59 37 65 82 132 138 153 175 25 187 16 117 164 96 66 53 83 48 34 169 21 105 12 118 106 119 131 91 150 129 11 2 147 157 20 44 18 88 180 70 103 49 77 190 4 144 31 47 10 167 42 33 170 7 30 158 64 3 52 72 189 92 27 46 51 61 8 160 156 146 102 68 9 137 86 5 141 19 90 17 139 36 155 28 87 14 73 152 148 177 124 75 43 107 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.46 10 0.3 13 0.27 14 0.27 15 0.45 17 0.01 18 0.12 19 0.69 2 -0.57 20 0.12 21 0.23 22 -0.15 23 -0.15 24 0.4 25 -0.15 26 -0.15 27 -0.14 28 0.23 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.48 48 0.37 49 0.15 5 -0.55 50 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 0.31 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 5 donor 3 6 7 17 cation 5 4 5 18 19 20 rings 5 6 7 8 9 17 rings 6 18 20 22 23 25 26 rings 6 27 29 30 31 32 33 rings 6 3 10 11 12 13 14 rings 33 1 0 1 0 0 0 0 1 2